MMsINC Database Search


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MMsINC code: MMs00859299

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

S1(=O)(=O)N(CC(O)Cn2c3c(cccc3)cc2)C(=O)c2c1cccc2

InChI:

InChI=1/C18H16N2O4S/c21-14(11-19-10-9-13-5-1-3-7-16(13)19)12-20-18(22)15-6-2-4-8-17(15)25(20,23)24/h1-10,14,21H,11-12H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9413 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -3.60218	SlogP: 2.1133	Reactive groups: 0

Topological Properties
Globularity: 0.0979755	Sterimol/B1: 2.54897	Sterimol/B2: 3.04569	Sterimol/B3: 5.20912
Sterimol/B4: 6.30186	Sterimol/L: 16.1763

Surface and Volume Properties
Accessible surface: 572.862	Positive charged surface: 290.372	Negative charged surface: 276.646	Volume: 314.125
Hydrophobic surface: 445.308	Hydrophilic surface: 127.554

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.